The emerging field of microcrystal electron diffraction (MicroED) is of great interest to industrial researchers working in the drug discovery and drug development space. The promise of being able to routinely solve high-resolution crystal structures without the need to grow large crystals is very appealing. Despite MicroED’s exciting potential, adoption across the pharmaceutical industry has been slow, primarily owing to a lack of access to specialized equipment and expertise. Here we present our experience building a small molecule MicroED service pipeline for members of the pharmaceutical industry. In the past year, we have examined more than fifty small molecule samples submitted by our clients, the majority of which have yielded data suitable for structure solution. We also detail our experience determining small molecule MicroED structures of pharmaceutical interest and offer some insights into the typical experimental outcomes. This experience has led us to conclude that small molecule MicroED adoption will continue to grow within the pharmaceutical industry where it is able to rapidly provide structures inaccessible by other methods.

No abstract

Pure and Aluminium-doped ZnO (Zn1-xAlxO) x = 0 to 5 wt% thin films were deposited onto glass substrate by sol-gel spin coating method. The influence of various aluminium concentration in ZnO thin films on the structural, surface, optical and photoconducting properties were investigated. The GIXRD studies confirmed the polycrystalline nature with wurtzite structure of pure and Al doped ZnO films. Films with 1.5 % concentration of aluminium showed maximum absorption and transmission in the UV and visible regions respectively. The FESEM images showed crack free films with increasing grain boundaries upon doping. The average grain size is found to decrease due to aluminium doping. AFM images showed doped films with 1.5 % have better smoothness than other films. The photoconductivity measurements reveal that there is increase in the photocurrent compared to dark current for the Al doped ZnO. The photocurrent reaches its maximum value for ZnO: Al-1.5 % and then decreases upon increase in Al concentration. The photoresponse has slightly degraded upon aluminium doping onto ZnO. Temperature dependent conductivity shows that the thermal activation energy for the film decreases up to 1.5 % aluminium concentration and then increases for other concentrations in the temperature range 308 to 375K.

Metathesis ionic exchange reaction process was used to synthesize a novel nonlinear optical material: 4-N,N-dimethylamino-4 -N -methylstilbazolium 2,4-dimethylbenzenesulfonate (DSDMS). The growth of DSDMS single crystals was carried out by adopting the solution growth technique. The crystal perfection and lattice parameters were elucidated from single XRD and powder XRD, respectively and its morphology was interpreted by WinXMorph program. FT-IR and Raman spectral analyses confirmed the existence of functional groups and their corresponding vibrational modes. UV-Vis spectral studies revealed the optical transmission region. Mechanical stability of the crystal was determined from Vickers microhardness number H v , Meyer's index n and elastic stiffness constant C 11 . Dielectric and thermal behavior of the grown crystal were elucidated by using impedance analyser and thermogravimetric analysis.

Aluminium (Al) doped Zinc oxide (ZnO) thin films of different thicknesses were prepared on glass substrates by sol-gel spin coating method. The effect of thicknesses on micro-structural and optical properties was investigated for transparent conducting oxide (TCO) application in solar cells and other optoelectronic applications. Grazing incidence x-ray diffraction (GIXRD) showed maximum orientation along (002) plane of c-axis. The variation of different structural parameters like crystallite size, micro-strain, c-axis strain, dislocation density as a function of film thickness was investigated. The FTIR spectra confirmed the formation of Al-doped ZnO film. FESEM images showed spherical shaped nanosized grains and formation of micro pores. The optical absorption increased and absorption peak shifted towards longer wavelength (red shift) with increase in the thickness of the film respectively. The optical transmittance of all the films has a transparency of more than 75% in the visible region. The optical band gap (Eg) decreased with increase in the film thickness. The diffused reflectance (DRS) showed very low reflectance in the region of 400-800 nm, but increased in the 800-900 nm region. Photoluminescence (PL) spectra of the prepared films showed intense band edge UV and low intense visible emissions respectively. The effect of thickness of Al-doped ZnO film on micro-structure, surface morphology, optical absorption and transmittance, diffused reflectance and PL have been investigated and the results are reported.